N-(3-(4-(4-amino-1H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy)-4-methylphenyl)-4-(pyrrolidin-1-ylmethyl)benzamide

ID: ALA4753570

PubChem CID: 162653548

Max Phase: Preclinical

Molecular Formula: C30H29N7O2

Molecular Weight: 519.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(NC(=O)c2ccc(CN3CCCC3)cc2)cc1Oc1ccc(-c2n[nH]c3ncnc(N)c23)cc1

Standard InChI:  InChI=1S/C30H29N7O2/c1-19-4-11-23(34-30(38)22-7-5-20(6-8-22)17-37-14-2-3-15-37)16-25(19)39-24-12-9-21(10-13-24)27-26-28(31)32-18-33-29(26)36-35-27/h4-13,16,18H,2-3,14-15,17H2,1H3,(H,34,38)(H3,31,32,33,35,36)

Standard InChI Key:  VJKUBQCJXOSGMU-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4753570

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 519.61

Molecular Weight (Monoisotopic): 519.2383

AlogP: 5.55

#Rotatable Bonds: 7

Polar Surface Area: 122.05

Molecular Species: BASE

HBA: 7

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.93

CX Basic pKa: 9.28

CX LogP: 4.58

CX LogD: 3.43

Aromatic Rings: 5

Heavy Atoms: 39

QED Weighted: 0.26

Np Likeness Score: -1.34

References

1. Dong R,Zhou X,Wang M,Li W,Zhang JY,Zheng X,Tang KX,Sun LP.  (2021)  Discovery of 4-amino-1H-pyrazolo[3,4-d]pyrimidin derivatives as novel discoidin domain receptor 1 (DDR1) inhibitors.,  29  [PMID:33246255] [10.1016/j.bmc.2020.115876]

Source

Source(1):

• Scientific Literature